NP-MRD: Showing NP-Card for Celogentin H (NP0068753)

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Record Information

Version

2.0

Created at

2022-04-28 14:00:58 UTC

Updated at

2022-04-28 14:00:58 UTC

NP-MRD ID

NP0068753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Celogentin H

Description

(2S)-2-({[(8R,9S,12S,15S,18S,21S,27S)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-10,13,16,19,22,25-hexahydroxy-9-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-8-(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1³,⁷.1²⁹,³².0⁴,³³]Hexatriaconta-1(33),3,5,7(36),10,13,16,19,22,25,29(35),30-dodecaen-27-yl](hydroxy)methylidene}amino)butanedioic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Celogentin H is found in Celosia argentea . Based on a literature review very few articles have been published on (2S)-2-({[(8R,9S,12S,15S,18S,21S,27S)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-10,13,16,19,22,25-hexahydroxy-9-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-8-(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1³,⁷.1²⁹,³².0⁴,³³]Hexatriaconta-1(33),3,5,7(36),10,13,16,19,22,25,29(35),30-dodecaen-27-yl](hydroxy)methylidene}amino)butanedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216012D          

 80 85  0  0  1  0            999 V2000
    3.1699    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -0.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -2.2015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2275   -1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -1.3689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.6239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8173    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    0.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    1.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    2.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    1.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    1.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5855    0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -0.9029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    0.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724    2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    3.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1830    4.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2222   -0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8548   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5634   -0.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -2.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -3.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -1.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5309   -1.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4001    2.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    2.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048    4.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    3.2465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9480    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971    3.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735    1.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890    2.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    0.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5190    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2808    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3955   -2.7414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2438   -3.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -3.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232   -3.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 23 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 15 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 11 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
  1 60  1  0  0  0  0
 60 61  1  1  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 59 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
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 67 68  1  0  0  0  0
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 55 73  1  1  0  0  0
 73 74  1  6  0  0  0
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 51 77  1  1  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 77 80  1  1  0  0  0
M  END

     RDKit          3D

153158  0  0  0  0  0  0  0  0999 V2000
    2.5345   -7.9797   -5.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7968   -5.6884   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3247   -3.2396   -1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -3.2589   -0.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7856   -3.0043    0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -1.9035    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -1.2328    1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -1.3910   -1.2318 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5321    0.0935   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    0.9607   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.7424    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    2.3272    1.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.9680    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1227   -2.9158    0.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.3447   -1.8498    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4429    1.5904    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282216012D          

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    7.6729    0.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5190    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2808    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0841    1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955   -2.7414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2438   -3.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -3.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232   -3.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 23 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 15 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 11 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
  1 60  1  0  0  0  0
 60 61  1  1  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 59 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 67 65  1  6  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 67 72  1  0  0  0  0
 55 73  1  1  0  0  0
 73 74  1  6  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 51 77  1  1  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 77 80  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0068753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C(NC4=C3C[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC1=CN4C=N1)C(=O)N[C@@H](CC(O)=O)C(O)=O)=C2)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C52H73N15O13/c1-7-24(5)40-48(76)62-34-18-29-28-12-11-26(39(23(3)4)42(66-45(73)31-13-14-36(68)58-31)50(78)65-41(25(6)8-2)49(77)64-40)16-32(28)60-43(29)67-21-27(57-22-67)17-33(46(74)63-35(51(79)80)19-38(70)71)59-37(69)20-56-44(72)30(61-47(34)75)10-9-15-55-52(53)54/h11-12,16,21-25,30-31,33-35,39-42,60H,7-10,13-15,17-20H2,1-6H3,(H,56,72)(H,58,68)(H,59,69)(H,61,75)(H,62,76)(H,63,74)(H,64,77)(H,65,78)(H,66,73)(H,70,71)(H,79,80)(H4,53,54,55)/t24-,25+,30+,31+,33+,34+,35+,39-,40+,41+,42+/m1/s1

> <INCHI_KEY>
RGKZERBXZATAKF-BJCMOPKXSA-N

> <FORMULA>
C52H73N15O13

> <MOLECULAR_WEIGHT>
1116.248

> <EXACT_MASS>
1115.551227471

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
115.0863268609599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(8R,9S,12S,15S,18S,21S,27S)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-10,13,16,19,22,25-hexaoxo-9-[(2S)-5-oxopyrrolidine-2-amido]-8-(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1^{3,7}.1^{29,32}.0^{4,33}]hexatriaconta-1(33),3(36),4,6,29(35),30-hexaen-27-yl]formamido}butanedioic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-5.396840999659472

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.000236853134387

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0204698276445914

> <JCHEM_PKA_STRONGEST_BASIC>
12.188088036630171

> <JCHEM_POLAR_SURFACE_AREA>
432.0099999999998

> <JCHEM_REFRACTIVITY>
301.70010000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(8R,9S,12S,15S,18S,21S,27S)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-8-isopropyl-10,13,16,19,22,25-hexaoxo-9-[(2S)-5-oxopyrrolidine-2-amido]-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1^{3,7}.1^{29,32}.0^{4,33}]hexatriaconta-1(33),3(36),4,6,29(35),30-hexaen-27-yl]formamido}butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.917   1.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.640   0.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.677  -0.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.019  -1.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.131  -0.766   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.128   0.714   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.439  -1.348   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.473  -2.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.901  -3.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.710  -5.006   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.755  -4.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.158  -3.571   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.636  -5.089   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.866  -2.555   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.999  -1.165   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.526   0.386   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.049   0.108   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.506   1.976   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.391   3.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.967   3.565   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.507   5.252   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       5.503   3.092   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.023   2.260   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.560   1.805   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.879   0.918   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.956  -0.260   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.688  -1.685   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      11.138  -1.289   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      11.262   0.234   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.788   4.131   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.083   5.903   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       7.251   5.635   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       6.928   7.236   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.942   8.731   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.527  10.223   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.567  11.427   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.050  10.452   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.465   7.327   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.155   8.704   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.004   7.258   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.415  -1.811   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.080  -1.020   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.628  -1.725   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -3.923  -0.760   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -5.329  -1.545   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -5.351  -3.085   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -6.652  -0.757   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       7.663  -4.361   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       9.408  -4.425   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.730  -5.998   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.923  -3.695   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      12.191  -2.533   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      12.818  -0.898   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.467  -1.297   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.647   0.840   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      11.652   2.259   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      10.267   3.222   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.053   4.928   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.636   3.669   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.965   3.284   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.082   5.158   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.480   5.355   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.816   6.871   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0       9.010   5.557   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      10.245   6.590   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      10.462   8.114   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      11.691   6.060   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.970   6.919   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.181   5.969   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.652   4.522   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      14.511   3.244   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0      12.113   4.579   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      14.323   1.353   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      15.902   1.147   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      15.457   2.563   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      16.957   2.212   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      11.938  -5.117   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      13.522  -5.651   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      13.826  -7.160   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      11.990  -6.781   0.000  0.00  0.00           C+0
CONECT    1    2    6   60                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   41                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26    8   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   23   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   15   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   11   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   77                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   73                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   64                                                  
CONECT   60   59    1   61                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   59   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   67                                                       
CONECT   73   55   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75                                                            
CONECT   77   51   78   80                                                  
CONECT   78   77   79                                                       
CONECT   79   78                                                            
CONECT   80   77                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₅₂H₇₃N₁₅O₁₃

Average Mass

1116.2480 Da

Monoisotopic Mass

1115.55123 Da

IUPAC Name

(2S)-2-{[(8R,9S,12S,15S,18S,21S,27S)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-10,13,16,19,22,25-hexaoxo-9-[(2S)-5-oxopyrrolidine-2-amido]-8-(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1^{3,7}.1^{29,32}.0^{4,33}]hexatriaconta-1(33),3(36),4,6,29(35),30-hexaen-27-yl]formamido}butanedioic acid

Traditional Name

(2S)-2-{[(8R,9S,12S,15S,18S,21S,27S)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-8-isopropyl-10,13,16,19,22,25-hexaoxo-9-[(2S)-5-oxopyrrolidine-2-amido]-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1^{3,7}.1^{29,32}.0^{4,33}]hexatriaconta-1(33),3(36),4,6,29(35),30-hexaen-27-yl]formamido}butanedioic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C(NC4=C3C[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC1=CN4C=N1)C(=O)N[C@@H](CC(O)=O)C(O)=O)=C2)[C@@H](C)CC

InChI Identifier

InChI=1S/C52H73N15O13/c1-7-24(5)40-48(76)62-34-18-29-28-12-11-26(39(23(3)4)42(66-45(73)31-13-14-36(68)58-31)50(78)65-41(25(6)8-2)49(77)64-40)16-32(28)60-43(29)67-21-27(57-22-67)17-33(46(74)63-35(51(79)80)19-38(70)71)59-37(69)20-56-44(72)30(61-47(34)75)10-9-15-55-52(53)54/h11-12,16,21-25,30-31,33-35,39-42,60H,7-10,13-15,17-20H2,1-6H3,(H,56,72)(H,58,68)(H,59,69)(H,61,75)(H,62,76)(H,63,74)(H,64,77)(H,65,78)(H,66,73)(H,70,71)(H,79,80)(H4,53,54,55)/t24-,25+,30+,31+,33+,34+,35+,39-,40+,41+,42+/m1/s1

InChI Key

RGKZERBXZATAKF-BJCMOPKXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Celosia argentea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzenoid
N-substituted imidazole
Dicarboxylic acid or derivatives
Heteroaromatic compound
Cyclic carboximidic acid
Pyrroline
Pyrrole
Imidazole
Azole
Lactim
Guanidine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.42	ALOGPS
logP	-5.4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	12.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	432.01 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	301.7 m³·mol⁻¹	ChemAxon
Polarizability	115.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162821408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Celogentin H (NP0068753)

MOL for NP0068753 (Celogentin H)

3D MOL for NP0068753 (Celogentin H)

3D SDF for NP0068753 (Celogentin H)

3D-SDF for NP0068753 (Celogentin H)

PDB for NP0068753 (Celogentin H)

3D PDB for NP0068753 (Celogentin H)

SMILES for NP0068753 (Celogentin H)

INCHI for NP0068753 (Celogentin H)

Structure for NP0068753 (Celogentin H)

3D Structure for NP0068753 (Celogentin H)